Puck

Type: object

A puck containing mounted crystals on pins, with typed JSON containment lists.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root barcode
Type: string

The Puck barcode or RFID code

root numberPositions
Type: integer

The number of pin positions available.

Value must be greater or equal to 1

root contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root contents Pin

Pin

Type: object

A Pin mounted on a puck with one or more slots for crystals, with typed JSON containment lists.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root contents RawPin barcode
Type: string

The Pin barcode or RFID code

root contents RawPin numberPositions
Type: integer Default: 1

The number of positions available in the Pin.

Value must be greater or equal to 1

root contents RawPin positionInPuck
Type: integer

The puck position occupied by the pin. This should be validated against the puck's numberPositions property.

Value must be greater or equal to 1


Example:

16

root contents Pin contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition

PinPosition

Type: object

An independent Position within a Pin where crystals can be located, with typed JSON containment lists.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root contents Pin contents RawPinPosition positionInPin
Type: integer

The pin position within the pin. This should be validated against the pin's numberPositions property.

Value must be greater or equal to 1


Example:

4

root contents Pin contents PinPosition contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal

Crystal

Type: object

Crystal or location for measuring diffraction, with typed JSON containment lists. Note that crystals are optional and are generally used ONLY where a region, loop, or other LogisticalSample is found to have several crystals during the actual experiment.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root contents Pin contents PinPosition contents RawCrystal comment
Type: string

Comment or annotation.

root contents Pin contents PinPosition contents Crystal jobs
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment

MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job startTime

Start Time

Type: stringFormat: date-time

Actual starting time for job or calculation,

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job endTime

End Time

Type: stringFormat: date-time

Actual finishing time for job or calculation,

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job jobStatus

JobStatus

Type: enum (of string)

Status of job - enumerated,

Must be one of:

  • "Template"
  • "Ready"
  • "Running"
  • "Completed"
  • "Failed"
  • "Aborted"

Examples:

"Template"

"Ready"

"Running"

"Completed"

"Failed"

"Aborted"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this Job

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to this Job.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job startedFromId

Started From Id

Type: stringFormat: uuid

String UUID of the Job from which this Job was started.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job inputDataIds

Input Data Ids

Type: array of string

String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job inputDataIds inputDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job referenceDataIds

Reference Data Ids

Type: array of string

String UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job referenceDataIds referenceDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job templateDataIds

Template Data Ids

Type: array of string

String UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job templateDataIds templateDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment experimentStrategy

Experiment Strategy

Type: string

Experiment strategy indicator
Examples:

"OSC"

"Helical"

"MXPressE"

"GPhL.native.basic"

"GPhL.SAD.advanced"

"GPhL.2wvlMAD.basic"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment expectedResolution

Expected Resolution

Type: number

The resolution expected in the experiment - for positioning the detector and setting up the experiment

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment targetCompleteness

Target Completeness

Type: number

Minimal completeness expected from experiment

Value must be greater or equal to 0.0 and lesser or equal to 100.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment targetMultiplicity

Target Multiplicity

Type: number

Minimal multiplicity expected from experiment

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment doseBudget

Dose Budget

Type: number

Dose (MGy) to be used in experiment

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment snapshotCount

Snapshot Count

Type: integer Default: 0

Number of snapshots to acquire after each (re)centring

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment wedgeWidth

Wedge Width

Type: number

Wedge width (in degrees) to use for interleaving

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment measuredFlux

Measured Flux

Type: number

Measured value of beam flux in photons/s

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment radiationDose

Radiation Dose

Type: number

Total radiation dose absorbed during experiment

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment spaceGroupName

Space Group Name

Type: enum (of string)

Name of space group, as determined during characterisation. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment unitCell

UnitCell

Type: object

Unit cell of crystal, as determined during characterisation.

Same definition as unitCell

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep

CollectionSweep

Type: object

Crystallographic sweep data set, with typed JSON containment lists

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset sourceId

SourceId

Type: stringFormat: uuid

String UUID of Job that created this Dataset.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset derivedFromId

Derived From Id

Type: stringFormat: uuid

String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset role

Role

Type: string

Role of Dataset relative to the source Job. Intended for filtering of Datasets
Examples:

"Result"

"Intermediate"

"Characterisation"

"Centring"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to Dataset.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep sweepType

Sweep Type

Type: string Default: "simple"

Type of sweep: 'simple', 'mesh', 'line', 'helical, 'xray_centring'. Should be made into an enumeration

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep exposureTime

Exposure Time

Type: number

Exposure time in seconds

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep imageWidth

Image Width

Type: number

Width of a single image, along scanAxis. For rotational axes in degrees, for translations in mm.

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep numberImages

Number Images

Type: integer

Number of images from start to end of sweep.Defines image numbering and final axis position. NB Only certain parts of the sweep may be acquired (see 'scans'),so the total number of images acquired may be less.

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep overlap

Overlap

Type: number

Overlap between successive images, in units of imageWidth. May be negative for non-contiguous images.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep numberTriggers

Number Triggers

Type: integer

Number of triggers. Instruction to detector - does not modify effect of other parameters.

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep numberImagesPerTrigger

Number Images Per Trigger

Type: integer

Number of images per trigger. Instruction to detector - does not modify effect of other parameters.

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep numberLines

Number Lines

Type: integer

Number of scanned lines used for mesh scans. Must divide numberImages

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep energy

Energy

Type: number

Energy of the beam in eV

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep transmission

Transmission

Type: number

Transmission setting in %

Value must be greater or equal to 0.0 and lesser or equal to 100.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep resolution

Resolution

Type: number

Resolution that the sweep was intended to measureFor offset or unusual detectors this may not determine the detector distanceThe actual detector distance can be found in axisPositionsStart

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep detectorRoiMode

Detector Roi Mode

Type: string

Region-of-interest mode of detector. Should be made into an enumeration

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep beamPosition

Beam Position

Type: object

x,y position of the beam on the detector in pixels

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep beamShape

Beam Shape

Type: string

Shape of the beam. NBNB Should be an enumeration
Examples:

"unknown"

"rectangular"

"ellipsoid"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep detectorType

Detector Type

Type: string

Type of detector, using enumeration of mmCIF items diffrndetector.type (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/diffrn_detector.type.html)

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep detectorBinningMode

Detector Binning Mode

Type: string

Binning mode of detector. Should be made into an enumeration

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep axisPositionsStart

Axis Positions Start

Type: object

Dictionary string:float with starting position of all axes, rotations or translations, including detector distance, by name. Units are mm for distances, degrees for angles NBNB do we use internal motor names (e.g. 'phi'), or std. names (e.g. 'omega')?

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep axisPositionsEnd

Axis Positions End

Type: object

Dictionary string:float with final position of scanned axes as for axisPositionsStart. scanAxis position is NOT given here, but is calculated from imageWidth, overlap, numberImages, and axisPositionsStartNB scans may be acquired out of order, so this determines the limits of the sweep, not the temporal start and end points

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scanAxis

Scan Axis

Type: string

Name of main scanned axis. Other axes may be scanned in parallel.For mesh scans name of fastest scanned axis
Examples:

"omega"

"kappa"

"phi"

"chi"

"twoTheta"

"sampleX"

"sampleY"

"sampleZ"

"detectorX"

"detectorY"

"horizontal"

"vertical"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scans

Scans

Type: array

List of Scans i.e. subdivisions of CollectionSweepNB Scans need not be contiguous or in order or add up to entire sweep

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scans Scan

Scan

Type: object

Subdivision of CollectionSweep.

The Scan describes a continuously acquired set of images that forms a subset of the
CollectionSweep of which they form part. The ordinal gives the acquisition order of
sweeps across an entire multi-sweep experiment; this allows you to describe
out-of-order acquisition and interleaving.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scans Scan scanPositionStart

Scan Position Start

Type: number

Value of scan axis for the first image, in units matching axis type

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scans Scan numberImages

Number Images

Type: integer

Number of images to acquire as part of the Scan.

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scans Scan ordinal

Ordinal

Type: integer

Ordinal defining the ordering of all scans within the experiment (not just within the scan)

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep fileType

File Type

Type: string

Type of file.
Examples:

"mini-cbf"

"imgCIF"

"FullCBF"

"HDF5"

"MarCCD"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep prefix

Prefix

Type: string

Input parameter - used to build the fine name template.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep filenameTemplate

Filename Template

Type: string

File name template, includes prefix, suffix, run number, and a slot where image number can be filled in.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep

RawCollectionSweep

Type: object

Crystallographic sweep data set, containing images

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset sourceId

SourceId

Type: stringFormat: uuid

String UUID of Job that created this Dataset.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset derivedFromId

Derived From Id

Type: stringFormat: uuid

String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset role

Role

Type: string

Role of Dataset relative to the source Job. Intended for filtering of Datasets
Examples:

"Result"

"Intermediate"

"Characterisation"

"Centring"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to Dataset.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep sweepType

Sweep Type

Type: string Default: "simple"

Type of sweep: 'simple', 'mesh', 'line', 'helical, 'xray_centring'. Should be made into an enumeration

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep exposureTime

Exposure Time

Type: number

Exposure time in seconds

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep imageWidth

Image Width

Type: number

Width of a single image, along scanAxis. For rotational axes in degrees, for translations in mm.

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep numberImages

Number Images

Type: integer

Number of images from start to end of sweep.Defines image numbering and final axis position. NB Only certain parts of the sweep may be acquired (see 'scans'),so the total number of images acquired may be less.

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep overlap

Overlap

Type: number

Overlap between successive images, in units of imageWidth. May be negative for non-contiguous images.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep numberTriggers

Number Triggers

Type: integer

Number of triggers. Instruction to detector - does not modify effect of other parameters.

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep numberImagesPerTrigger

Number Images Per Trigger

Type: integer

Number of images per trigger. Instruction to detector - does not modify effect of other parameters.

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep numberLines

Number Lines

Type: integer

Number of scanned lines used for mesh scans. Must divide numberImages

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep energy

Energy

Type: number

Energy of the beam in eV

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep transmission

Transmission

Type: number

Transmission setting in %

Value must be greater or equal to 0.0 and lesser or equal to 100.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep resolution

Resolution

Type: number

Resolution that the sweep was intended to measureFor offset or unusual detectors this may not determine the detector distanceThe actual detector distance can be found in axisPositionsStart

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep detectorRoiMode

Detector Roi Mode

Type: string

Region-of-interest mode of detector. Should be made into an enumeration

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep beamPosition

Beam Position

Type: object

x,y position of the beam on the detector in pixels

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep beamShape

Beam Shape

Type: string

Shape of the beam. NBNB Should be an enumeration
Examples:

"unknown"

"rectangular"

"ellipsoid"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep detectorType

Detector Type

Type: string

Type of detector, using enumeration of mmCIF items diffrndetector.type (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/diffrn_detector.type.html)

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep detectorBinningMode

Detector Binning Mode

Type: string

Binning mode of detector. Should be made into an enumeration

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep axisPositionsStart

Axis Positions Start

Type: object

Dictionary string:float with starting position of all axes, rotations or translations, including detector distance, by name. Units are mm for distances, degrees for angles NBNB do we use internal motor names (e.g. 'phi'), or std. names (e.g. 'omega')?

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep axisPositionsEnd

Axis Positions End

Type: object

Dictionary string:float with final position of scanned axes as for axisPositionsStart. scanAxis position is NOT given here, but is calculated from imageWidth, overlap, numberImages, and axisPositionsStartNB scans may be acquired out of order, so this determines the limits of the sweep, not the temporal start and end points

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scanAxis

Scan Axis

Type: string

Name of main scanned axis. Other axes may be scanned in parallel.For mesh scans name of fastest scanned axis
Examples:

"omega"

"kappa"

"phi"

"chi"

"twoTheta"

"sampleX"

"sampleY"

"sampleZ"

"detectorX"

"detectorY"

"horizontal"

"vertical"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scans

Scans

Type: array

List of Scans i.e. subdivisions of CollectionSweepNB Scans need not be contiguous or in order or add up to entire sweep

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scans Scan

Scan

Type: object

Subdivision of CollectionSweep.

The Scan describes a continuously acquired set of images that forms a subset of the
CollectionSweep of which they form part. The ordinal gives the acquisition order of
sweeps across an entire multi-sweep experiment; this allows you to describe
out-of-order acquisition and interleaving.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scans Scan scanPositionStart

Scan Position Start

Type: number

Value of scan axis for the first image, in units matching axis type

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scans Scan numberImages

Number Images

Type: integer

Number of images to acquire as part of the Scan.

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep scans Scan ordinal

Ordinal

Type: integer

Ordinal defining the ordering of all scans within the experiment (not just within the scan)

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep fileType

File Type

Type: string

Type of file.
Examples:

"mini-cbf"

"imgCIF"

"FullCBF"

"HDF5"

"MarCCD"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep prefix

Prefix

Type: string

Input parameter - used to build the fine name template.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets RawCollectionSweep filenameTemplate

Filename Template

Type: string

File name template, includes prefix, suffix, run number, and a slot where image number can be filled in.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment templateData
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment templateData CollectionSweep

CollectionSweep

Type: object

Crystallographic sweep data set, with typed JSON containment lists

Same definition as CollectionSweep

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset sourceId

SourceId

Type: stringFormat: uuid

String UUID of Job that created this Dataset.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset derivedFromId

Derived From Id

Type: stringFormat: uuid

String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset role

Role

Type: string

Role of Dataset relative to the source Job. Intended for filtering of Datasets
Examples:

"Result"

"Intermediate"

"Characterisation"

"Centring"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to Dataset.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet anisotropicDiffraction

Anisotropic Diffraction

Type: boolean Default: false

Is diffraction limit analysis based on anisotropic diffraction limits? True/False

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet spaceGroupName

Space Group Name

Type: enum (of string)

Name of space group, determined during processing. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet unitCell

UnitCell

Type: object

Unit cell of crystal, determined during processing.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet unitCell alpha

Alpha

Type: number

alpha angle (degree)

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet unitCell gamma

Gamma

Type: number

gamma angle (degree)

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet operationalResolution

Operational Resolution

Type: number

Operational resolution (A) matching resolutionCutoffs.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet diffractionLimitsEstimated

Tensor

Type: object

Principal axes lengths (A) of ellipsoid describing reciprocal space region containing observable reflections, regardless whether all have actually been observed. Matches mmCIF items reflns.pdbxanisodiffractionlimit{1,2,3} (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisodiffractionlimit_1.html)

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet wavelengths

Wavelengths

Type: array of number

Wavelengths (A) at which reflections were measured

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet wavelengths wavelengths items
Type: number

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet isoBWilsonEstimate

B Iso Wilson Estimate

Type: number

estimated (isotropic) temperature factor from slope of Wilson plot, matches mmCIF item reflns.BisoWilsonestimate (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.BisoWilson_estimate.html)

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet anisoBtensor

Tensor

Type: object

Anisotropic B tensor, matching mmCIF items reflns.pdbxanisoBtensoreigenvalue{1,2,3} and reflns.pdbxanisoBtensoreigenvector{1,2,3}ortho[{1,2,3}] (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisoBtensoreigenvalue_1.html)

Same definition as diffractionLimitsEstimated

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet numberReflections

Number of Reflections

Type: integer

Total number of measured reflections, matches mmCIF item reflns.pdbxnumbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxnumbermeasured_all.html)

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet numberReflectionsUnique

Number Reflections Unique

Type: integer

Total number of unique reflections, matches mmCIF item reflns.numberobs (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.number_obs.html)

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet hIndexRange

H Index Range

Type: array

low and high limit on Miller index h, matches mmCIF item reflns.limithmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmin.html) and reflns.limithmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet hIndexRange hIndexRange item 0
Type: integer
Item at 2 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet hIndexRange hIndexRange item 1
Type: integer

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet kIndexRange

K Index Range

Type: array

low and high limit on Miller index k, matches mmCIF item reflns.limitkmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmin.html) and reflns.limitkmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet kIndexRange kIndexRange item 0
Type: integer
Item at 2 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet kIndexRange kIndexRange item 1
Type: integer

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet lIndexRange

L Index Range

Type: array

low and high limit on Miller index l, matches mmCIF item reflns.limitlmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmin.html) and reflns.limitlmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet lIndexRange lIndexRange item 0
Type: integer
Item at 2 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet lIndexRange lIndexRange item 1
Type: integer

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall

ReflectionStatistics

Type: object

Reflection statistics for all processed reflections

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall resolutionLimits

Resolution Limits

Type: array

lower, higher resolution limit of shell, matches mmCIF items reflnsshell.dreslow (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreslow.html) and reflnsshell.dreshigh (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreshigh.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall resolutionLimits resolutionLimits item 0
Type: number
Item at 2 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall resolutionLimits resolutionLimits item 1
Type: number

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall numberObservations

Number Observations

Type: integer

total number of observations, matches mmCIF item reflnsshell.numbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numbermeasured_all.html)

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall numberObservationsUnique

Number Observations Unique

Type: integer

total number of unique observations, matches mmCIF item reflnsshell.numberuniqueall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html)

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall numberReflectionsRejected

Number Reflections Rejected

Type: integer

Number of rejected reflections within this resolution shell, matches mmCIF item reflnsshell.pdbxrejects.html (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbx_rejects.html)

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall chiSquared

Chi Squared

Type: number

Chi-squared statistic for reflection shell, matches mmCIF item reflnsshell.pdbxchisquared (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbxchi_squared.html)

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall qualityFactors

Quality Factors

Type: array

Quality factors for reflection shell,

No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall qualityFactors QualityFactor

QualityFactor

Type: object

Reflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:

Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)

R(merge)                      reflns.pdbx_Rmerge_I_obs                                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas)                       reflns.pdbx_Rrim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim)                        reflns.pdbx_Rpim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI                        reflns.pdbx_netI_over_sigmaI                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2)                       reflns.pdbx_CC_half                                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano)                       reflns.pdbx_CC_half_anomalous                            https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno                        reflns.pdbx_absDiff_over_sigma_anomalous                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns.percent_possible_obs                              https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical         reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns.pdbx_redundancy                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno               reflns.pdbx_percent_possible_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns.pdbx_redundancy_anomalous                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html

Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):

R(merge)                      reflns_shell.pdbx_Rmerge_I_obs                           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas)                       reflns_shell.pdbx_Rrim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim)                        reflns_shell.pdbx_Rpim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI                        reflns_shell.meanI_over_sigI_obs                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2)                       reflns_shell.pdbx_CC_half                                https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano)                       reflns_shell.pdbx_CC_half_anomalous                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno                        reflns_shell.pdbx_absDiff_over_sigma_anomalous           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns_shell.percent_possible_all                        https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical         reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns_shell.pdbx_redundancy                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno               reflns_shell.pdbx_percent_possible_anomalous             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns_shell.pdbx_redundancy_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html

Completeness values are given in %, 0 <= Completeness <= 100

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall qualityFactors QualityFactor factorType

QualityFactorType

Type: enum (of string)

Quality factor type

Must be one of:

  • "R(merge)"
  • "R(meas)"
  • "R(pim)"
  • "I/SigI"
  • "CC(1/2)"
  • "CC(ano)"
  • "SigAno"
  • "Completeness"
  • "CompletenessSpherical"
  • "CompletenessEllipsoidal"
  • "Redundancy"
  • "CompletenessAno"
  • "CompletenessAnoSpherical"
  • "CompletenessAnoEllipsoidal"
  • "RedundancyAno"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsShells

Reflection Statistics Shells

Type: array

Reflection statistics per resolution shell

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsShells ReflectionStatistics

ReflectionStatistics

Type: object

Reflection statistics for a shell (or all) of reflections

Same definition as reflectionStatisticsOverall

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet signalType

PdbxSignalType

Type: enum (of string)

'local <I/sigmaI>', 'local wCChalf'; matches reflns.pdbxsignaltype (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxsignaltype.html). Criterion for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignal_status.html)

Must be one of:

  • "local "
  • "local wCC_half"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet signalCutoff

Signal Cutoff

Type: number

Limiting value for signal calculation; matches reflns.pdbxobservedsignalthreshold (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxobservedsignalthreshold.html). Cutoff for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignalstatus.html)

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionCutoffs

Resolution Cutoffs

Type: array

Criteria used in determination of isotropic resolution cut-off (e.g. as implemented in MRFANA, https://github.com/githubgphl/MRFANA)

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionCutoffs QualityFactor

QualityFactor

Type: object

Reflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:

Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)

R(merge)                      reflns.pdbx_Rmerge_I_obs                                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas)                       reflns.pdbx_Rrim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim)                        reflns.pdbx_Rpim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI                        reflns.pdbx_netI_over_sigmaI                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2)                       reflns.pdbx_CC_half                                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano)                       reflns.pdbx_CC_half_anomalous                            https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno                        reflns.pdbx_absDiff_over_sigma_anomalous                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns.percent_possible_obs                              https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical         reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns.pdbx_redundancy                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno               reflns.pdbx_percent_possible_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns.pdbx_redundancy_anomalous                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html

Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):

R(merge)                      reflns_shell.pdbx_Rmerge_I_obs                           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas)                       reflns_shell.pdbx_Rrim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim)                        reflns_shell.pdbx_Rpim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI                        reflns_shell.meanI_over_sigI_obs                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2)                       reflns_shell.pdbx_CC_half                                https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano)                       reflns_shell.pdbx_CC_half_anomalous                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno                        reflns_shell.pdbx_absDiff_over_sigma_anomalous           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns_shell.percent_possible_all                        https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical         reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns_shell.pdbx_redundancy                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno               reflns_shell.pdbx_percent_possible_anomalous             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns_shell.pdbx_redundancy_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html

Completeness values are given in %, 0 <= Completeness <= 100

Same definition as QualityFactor

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet binningMode

ReflectionBinningMode

Type: enum (of string)

Binning mode for definition of resolution shells

Must be one of:

  • "equalVolume"
  • "equalNumber"
  • "dstarEquidistant"
  • "dstar2Equidistant"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet numberBins

Number Bins

Type: integer

Number of bins

Value must be strictly greater than 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionsPerBin

Reflections Per Bin

Type: integer

Number of reflections per bin

Value must be strictly greater than 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionsPerBinPerSweep

Reflections Per Bin Per Sweep

Type: integer

Number of reflections per bin per sweep (in multi-sweep experiment)

Value must be strictly greater than 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionRingsDetected

Resolution Rings Detected

Type: array of array

Resolution rings detected as originating from ice, powder diffraction etc.; given as a pair of floats (A) with decreasing value, i.e. low- and high-resolution limits

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionRingsDetected resolutionRingsDetected items
Type: array

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionRingsDetected resolutionRingsDetected items resolutionRingsDetected items item 0
Type: number
Item at 2 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionRingsDetected resolutionRingsDetected items resolutionRingsDetected items item 1
Type: number

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet fileType

ReflectionFileType

Type: enum (of string)

Type of file

Must be one of:

  • "scaled and merged MTZ"
  • "scaled and unmerged MTZ"
  • "unmerged MTZ"
  • "XDS INTEGRATE.HKL; unmerged (https://xds.mr.mpg.de/html_doc/xds_files.html#INTEGRATE.HKL)"
  • "XDS XDS_ASCII.HKL; scaled and unmerged (https://xds.mr.mpg.de/html_doc/xds_files.html#XDS_ASCII.HKL)"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet path

Path

Type: string

Path to directory containing reflection set file (defined by filename).

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet

RawReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset sourceId

SourceId

Type: stringFormat: uuid

String UUID of Job that created this Dataset.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset derivedFromId

Derived From Id

Type: stringFormat: uuid

String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset role

Role

Type: string

Role of Dataset relative to the source Job. Intended for filtering of Datasets
Examples:

"Result"

"Intermediate"

"Characterisation"

"Centring"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets Dataset logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to Dataset.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet anisotropicDiffraction

Anisotropic Diffraction

Type: boolean Default: false

Is diffraction limit analysis based on anisotropic diffraction limits? True/False

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet spaceGroupName

Space Group Name

Type: enum (of string)

Name of space group, determined during processing. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet unitCell

UnitCell

Type: object

Unit cell of crystal, determined during processing.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet unitCell alpha

Alpha

Type: number

alpha angle (degree)

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet unitCell gamma

Gamma

Type: number

gamma angle (degree)

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet operationalResolution

Operational Resolution

Type: number

Operational resolution (A) matching resolutionCutoffs.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet diffractionLimitsEstimated

Tensor

Type: object

Principal axes lengths (A) of ellipsoid describing reciprocal space region containing observable reflections, regardless whether all have actually been observed. Matches mmCIF items reflns.pdbxanisodiffractionlimit{1,2,3} (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisodiffractionlimit_1.html)

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet wavelengths

Wavelengths

Type: array of number

Wavelengths (A) at which reflections were measured

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet wavelengths wavelengths items
Type: number

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet isoBWilsonEstimate

B Iso Wilson Estimate

Type: number

estimated (isotropic) temperature factor from slope of Wilson plot, matches mmCIF item reflns.BisoWilsonestimate (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.BisoWilson_estimate.html)

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet anisoBtensor

Tensor

Type: object

Anisotropic B tensor, matching mmCIF items reflns.pdbxanisoBtensoreigenvalue{1,2,3} and reflns.pdbxanisoBtensoreigenvector{1,2,3}ortho[{1,2,3}] (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisoBtensoreigenvalue_1.html)

Same definition as diffractionLimitsEstimated

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet numberReflections

Number of Reflections

Type: integer

Total number of measured reflections, matches mmCIF item reflns.pdbxnumbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxnumbermeasured_all.html)

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet numberReflectionsUnique

Number Reflections Unique

Type: integer

Total number of unique reflections, matches mmCIF item reflns.numberobs (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.number_obs.html)

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet hIndexRange

H Index Range

Type: array

low and high limit on Miller index h, matches mmCIF item reflns.limithmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmin.html) and reflns.limithmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet hIndexRange hIndexRange item 0
Type: integer
Item at 2 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet hIndexRange hIndexRange item 1
Type: integer

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet kIndexRange

K Index Range

Type: array

low and high limit on Miller index k, matches mmCIF item reflns.limitkmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmin.html) and reflns.limitkmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet kIndexRange kIndexRange item 0
Type: integer
Item at 2 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet kIndexRange kIndexRange item 1
Type: integer

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet lIndexRange

L Index Range

Type: array

low and high limit on Miller index l, matches mmCIF item reflns.limitlmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmin.html) and reflns.limitlmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet lIndexRange lIndexRange item 0
Type: integer
Item at 2 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet lIndexRange lIndexRange item 1
Type: integer

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall

ReflectionStatistics

Type: object

Reflection statistics for all processed reflections

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall resolutionLimits

Resolution Limits

Type: array

lower, higher resolution limit of shell, matches mmCIF items reflnsshell.dreslow (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreslow.html) and reflnsshell.dreshigh (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreshigh.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall resolutionLimits resolutionLimits item 0
Type: number
Item at 2 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall resolutionLimits resolutionLimits item 1
Type: number

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall numberObservations

Number Observations

Type: integer

total number of observations, matches mmCIF item reflnsshell.numbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numbermeasured_all.html)

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall numberObservationsUnique

Number Observations Unique

Type: integer

total number of unique observations, matches mmCIF item reflnsshell.numberuniqueall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html)

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall numberReflectionsRejected

Number Reflections Rejected

Type: integer

Number of rejected reflections within this resolution shell, matches mmCIF item reflnsshell.pdbxrejects.html (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbx_rejects.html)

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall chiSquared

Chi Squared

Type: number

Chi-squared statistic for reflection shell, matches mmCIF item reflnsshell.pdbxchisquared (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbxchi_squared.html)

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall qualityFactors

Quality Factors

Type: array

Quality factors for reflection shell,

No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall qualityFactors QualityFactor

QualityFactor

Type: object

Reflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:

Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)

R(merge)                      reflns.pdbx_Rmerge_I_obs                                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas)                       reflns.pdbx_Rrim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim)                        reflns.pdbx_Rpim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI                        reflns.pdbx_netI_over_sigmaI                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2)                       reflns.pdbx_CC_half                                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano)                       reflns.pdbx_CC_half_anomalous                            https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno                        reflns.pdbx_absDiff_over_sigma_anomalous                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns.percent_possible_obs                              https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical         reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns.pdbx_redundancy                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno               reflns.pdbx_percent_possible_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns.pdbx_redundancy_anomalous                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html

Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):

R(merge)                      reflns_shell.pdbx_Rmerge_I_obs                           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas)                       reflns_shell.pdbx_Rrim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim)                        reflns_shell.pdbx_Rpim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI                        reflns_shell.meanI_over_sigI_obs                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2)                       reflns_shell.pdbx_CC_half                                https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano)                       reflns_shell.pdbx_CC_half_anomalous                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno                        reflns_shell.pdbx_absDiff_over_sigma_anomalous           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns_shell.percent_possible_all                        https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical         reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns_shell.pdbx_redundancy                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno               reflns_shell.pdbx_percent_possible_anomalous             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns_shell.pdbx_redundancy_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html

Completeness values are given in %, 0 <= Completeness <= 100

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsOverall qualityFactors QualityFactor factorType

QualityFactorType

Type: enum (of string)

Quality factor type

Must be one of:

  • "R(merge)"
  • "R(meas)"
  • "R(pim)"
  • "I/SigI"
  • "CC(1/2)"
  • "CC(ano)"
  • "SigAno"
  • "Completeness"
  • "CompletenessSpherical"
  • "CompletenessEllipsoidal"
  • "Redundancy"
  • "CompletenessAno"
  • "CompletenessAnoSpherical"
  • "CompletenessAnoEllipsoidal"
  • "RedundancyAno"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsShells

Reflection Statistics Shells

Type: array

Reflection statistics per resolution shell

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionStatisticsShells ReflectionStatistics

ReflectionStatistics

Type: object

Reflection statistics for a shell (or all) of reflections

Same definition as reflectionStatisticsOverall

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet signalType

PdbxSignalType

Type: enum (of string)

'local <I/sigmaI>', 'local wCChalf'; matches reflns.pdbxsignaltype (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxsignaltype.html). Criterion for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignal_status.html)

Must be one of:

  • "local "
  • "local wCC_half"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet signalCutoff

Signal Cutoff

Type: number

Limiting value for signal calculation; matches reflns.pdbxobservedsignalthreshold (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxobservedsignalthreshold.html). Cutoff for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignalstatus.html)

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionCutoffs

Resolution Cutoffs

Type: array

Criteria used in determination of isotropic resolution cut-off (e.g. as implemented in MRFANA, https://github.com/githubgphl/MRFANA)

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionCutoffs QualityFactor

QualityFactor

Type: object

Reflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:

Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)

R(merge)                      reflns.pdbx_Rmerge_I_obs                                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas)                       reflns.pdbx_Rrim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim)                        reflns.pdbx_Rpim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI                        reflns.pdbx_netI_over_sigmaI                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2)                       reflns.pdbx_CC_half                                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano)                       reflns.pdbx_CC_half_anomalous                            https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno                        reflns.pdbx_absDiff_over_sigma_anomalous                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns.percent_possible_obs                              https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical         reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns.pdbx_redundancy                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno               reflns.pdbx_percent_possible_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns.pdbx_redundancy_anomalous                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html

Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):

R(merge)                      reflns_shell.pdbx_Rmerge_I_obs                           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas)                       reflns_shell.pdbx_Rrim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim)                        reflns_shell.pdbx_Rpim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI                        reflns_shell.meanI_over_sigI_obs                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2)                       reflns_shell.pdbx_CC_half                                https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano)                       reflns_shell.pdbx_CC_half_anomalous                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno                        reflns_shell.pdbx_absDiff_over_sigma_anomalous           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns_shell.percent_possible_all                        https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical         reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns_shell.pdbx_redundancy                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno               reflns_shell.pdbx_percent_possible_anomalous             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns_shell.pdbx_redundancy_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html

Completeness values are given in %, 0 <= Completeness <= 100

Same definition as QualityFactor

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet binningMode

ReflectionBinningMode

Type: enum (of string)

Binning mode for definition of resolution shells

Must be one of:

  • "equalVolume"
  • "equalNumber"
  • "dstarEquidistant"
  • "dstar2Equidistant"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet numberBins

Number Bins

Type: integer

Number of bins

Value must be strictly greater than 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionsPerBin

Reflections Per Bin

Type: integer

Number of reflections per bin

Value must be strictly greater than 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet reflectionsPerBinPerSweep

Reflections Per Bin Per Sweep

Type: integer

Number of reflections per bin per sweep (in multi-sweep experiment)

Value must be strictly greater than 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionRingsDetected

Resolution Rings Detected

Type: array of array

Resolution rings detected as originating from ice, powder diffraction etc.; given as a pair of floats (A) with decreasing value, i.e. low- and high-resolution limits

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionRingsDetected resolutionRingsDetected items
Type: array

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionRingsDetected resolutionRingsDetected items resolutionRingsDetected items item 0
Type: number
Item at 2 must be:
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet resolutionRingsDetected resolutionRingsDetected items resolutionRingsDetected items item 1
Type: number

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet fileType

ReflectionFileType

Type: enum (of string)

Type of file

Must be one of:

  • "scaled and merged MTZ"
  • "scaled and unmerged MTZ"
  • "unmerged MTZ"
  • "XDS INTEGRATE.HKL; unmerged (https://xds.mr.mpg.de/html_doc/xds_files.html#INTEGRATE.HKL)"
  • "XDS XDS_ASCII.HKL; scaled and unmerged (https://xds.mr.mpg.de/html_doc/xds_files.html#XDS_ASCII.HKL)"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets RawReflectionSet path

Path

Type: string

Path to directory containing reflection set file (defined by filename).

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment

RawMxExperiment

Type: object

Crystallography experiment, producing data

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job startTime

Start Time

Type: stringFormat: date-time

Actual starting time for job or calculation,

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job endTime

End Time

Type: stringFormat: date-time

Actual finishing time for job or calculation,

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job jobStatus

JobStatus

Type: enum (of string)

Status of job - enumerated,

Must be one of:

  • "Template"
  • "Ready"
  • "Running"
  • "Completed"
  • "Failed"
  • "Aborted"

Examples:

"Template"

"Ready"

"Running"

"Completed"

"Failed"

"Aborted"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this Job

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to this Job.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job startedFromId

Started From Id

Type: stringFormat: uuid

String UUID of the Job from which this Job was started.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job inputDataIds

Input Data Ids

Type: array of string

String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job inputDataIds inputDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job referenceDataIds

Reference Data Ids

Type: array of string

String UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job referenceDataIds referenceDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job templateDataIds

Template Data Ids

Type: array of string

String UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job templateDataIds templateDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment experimentStrategy

Experiment Strategy

Type: string

Experiment strategy indicator
Examples:

"OSC"

"Helical"

"MXPressE"

"GPhL.native.basic"

"GPhL.SAD.advanced"

"GPhL.2wvlMAD.basic"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment expectedResolution

Expected Resolution

Type: number

The resolution expected in the experiment - for positioning the detector and setting up the experiment

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment targetCompleteness

Target Completeness

Type: number

Minimal completeness expected from experiment

Value must be greater or equal to 0.0 and lesser or equal to 100.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment targetMultiplicity

Target Multiplicity

Type: number

Minimal multiplicity expected from experiment

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment doseBudget

Dose Budget

Type: number

Dose (MGy) to be used in experiment

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment snapshotCount

Snapshot Count

Type: integer Default: 0

Number of snapshots to acquire after each (re)centring

Value must be greater or equal to 0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment wedgeWidth

Wedge Width

Type: number

Wedge width (in degrees) to use for interleaving

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment measuredFlux

Measured Flux

Type: number

Measured value of beam flux in photons/s

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment radiationDose

Radiation Dose

Type: number

Total radiation dose absorbed during experiment

Value must be greater or equal to 0.0

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment spaceGroupName

Space Group Name

Type: enum (of string)

Name of space group, as determined during characterisation. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs RawMxExperiment unitCell

UnitCell

Type: object

Unit cell of crystal, as determined during characterisation.

Same definition as unitCell
root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job startTime

Start Time

Type: stringFormat: date-time

Actual starting time for job or calculation,

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job endTime

End Time

Type: stringFormat: date-time

Actual finishing time for job or calculation,

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job jobStatus

JobStatus

Type: enum (of string)

Status of job - enumerated,

Must be one of:

  • "Template"
  • "Ready"
  • "Running"
  • "Completed"
  • "Failed"
  • "Aborted"

Examples:

"Template"

"Ready"

"Running"

"Completed"

"Failed"

"Aborted"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this Job

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to this Job.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job startedFromId

Started From Id

Type: stringFormat: uuid

String UUID of the Job from which this Job was started.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job inputDataIds

Input Data Ids

Type: array of string

String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job inputDataIds inputDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job referenceDataIds

Reference Data Ids

Type: array of string

String UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job referenceDataIds referenceDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job templateDataIds

Template Data Ids

Type: array of string

String UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job templateDataIds templateDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing subjobs RawMxProcessing spaceGroupName

Space Group Name

Type: enum (of string)

Name of space group, to use for processing input. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing subjobs RawMxProcessing unitCell

UnitCell

Type: object

Unit cell of crystal, to use for processing input.

Same definition as unitCell

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing results
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing results ReflectionSet

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Same definition as ReflectionSet

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing templateData
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing templateData ReflectionSet

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Same definition as ReflectionSet

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing referenceData
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing referenceData ReflectionSet

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Same definition as ReflectionSet

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing inputData
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing inputData CollectionSweep

CollectionSweep

Type: object

Crystallographic sweep data set, with typed JSON containment lists

Same definition as CollectionSweep

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing subjobs
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing subjobs RawMxProcessing

RawMxProcessing

Type: object

Crystallography Processing calculation,

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject version

Version

Type: const

MXLIMS version for current model

Specific value: "0.5.0"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep derivedDataSets MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job startTime

Start Time

Type: stringFormat: date-time

Actual starting time for job or calculation,

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job endTime

End Time

Type: stringFormat: date-time

Actual finishing time for job or calculation,

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job jobStatus

JobStatus

Type: enum (of string)

Status of job - enumerated,

Must be one of:

  • "Template"
  • "Ready"
  • "Running"
  • "Completed"
  • "Failed"
  • "Aborted"

Examples:

"Template"

"Ready"

"Running"

"Completed"

"Failed"

"Aborted"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this Job

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to this Job.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job startedFromId

Started From Id

Type: stringFormat: uuid

String UUID of the Job from which this Job was started.

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job inputDataIds

Input Data Ids

Type: array of string

String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job inputDataIds inputDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job referenceDataIds

Reference Data Ids

Type: array of string

String UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job referenceDataIds referenceDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job templateDataIds

Template Data Ids

Type: array of string

String UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment subjobs Job templateDataIds templateDataIds items
Type: stringFormat: uuid

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing subjobs RawMxProcessing spaceGroupName

Space Group Name

Type: enum (of string)

Name of space group, to use for processing input. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

root contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing subjobs RawMxProcessing unitCell

UnitCell

Type: object

Unit cell of crystal, to use for processing input.

Same definition as unitCell

root contents Pin contents PinPosition jobs
Type: array
No Additional Items

Each item of this array must be:

root contents Pin contents PinPosition jobs jobs items

root contents Pin contents PinPosition jobs jobs items anyOf MxExperiment

MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

Same definition as MxExperiment
root contents Pin contents PinPosition jobs jobs items anyOf MxProcessing

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

Same definition as MxProcessing

root contents Pin jobs
Type: array
No Additional Items

Each item of this array must be:

root contents Pin jobs jobs items

root contents Pin jobs jobs items anyOf MxExperiment

MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

Same definition as MxExperiment
root contents Pin jobs jobs items anyOf MxProcessing

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

Same definition as MxProcessing